Summary
IMPPAT Phytochemical identifier: IMPHY004646
Phytochemical name: Vomifoliol
Synonymous chemical names:(+)-vomifoliol, blumenol a, vomifoliol, vomifoliol (or) blumenol a
External chemical identifiers:CID:5280462, ChEMBL:CHEMBL463088, ChEBI:49164, ZINC:ZINC000004095719, FDASRS:P86438KC5J, SureChEMBL:SCHEMBL1243896, MolPort-003-804-175
Chemical structure information
SMILES:
C[C@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)OInChI:
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1InChIKey:
KPQMCAKZRXOZLB-KOIHBYQTSA-NDeepSMILES:
C[C@H]/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))OFunctional groups:
C/C=C/C, CC(=O)C=C(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CCCC1Scaffold Graph/Node level:
OC1CCCCC1Scaffold Graph level:
CC1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Apocarotenoids
NP Classifier Class: Apocarotenoids(ε-)
NP-Likeness score: 3.112
Chemical structure download